2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C27H31FN2O3S — CID 46235683

IUPAC2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1c(-c2cc(C)cc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C27H31FN2O3S/c1-18-12-22(14-23(28)13-18)25-26(21-6-4-3-5-7-21)29-30(27(25)34-2)15-19-8-10-20(11-9-19)16-33-17-24(31)32/h3-7,12-14,19-20H,8-11,15-17H2,1-2H3,(H,31,32)
InChIKeyITPBPKBBTSTVHM-UHFFFAOYSA-N
MW482.62 g/mol
LogP6.29
Rot. Bonds9

About 2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46235683) has the molecular formula C27H31FN2O3S and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46235683
Molecular FormulaC27H31FN2O3S
Molecular Weight482.62 g/mol
Exact Mass482.20
IUPAC Name2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1c(-c2cc(C)cc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C27H31FN2O3S/c1-18-12-22(14-23(28)13-18)25-26(21-6-4-3-5-7-21)29-30(27(25)34-2)15-19-8-10-20(11-9-19)16-33-17-24(31)32/h3-7,12-14,19-20H,8-11,15-17H2,1-2H3,(H,31,32)
InChIKeyITPBPKBBTSTVHM-UHFFFAOYSA-N
XLogP6.29
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46235683) is 2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CSc1c(-c2cc(C)cc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is ITPBPKBBTSTVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3S/c1-18-12-22(14-23(28)13-18)25-26(21-6-4-3-5-7-21)29-30(27(25)34-2)15-19-8-10-20(11-9-19)16-33-17-24(31)32/h3-7,12-14,19-20H,8-11,15-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 482.62 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(3-fluoro-5-methylphenyl)-5-methylsulfanyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46235683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).